(11R,12R)-5-methanesulfonyl-11-(2,4,5-trifluorophenyl)-1,8-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8-tetraen-12-amine

• ChemBase ID: 4845
• Molecular Formular: C18H16F3N3O2S
• Molecular Mass: 395.3987496
• Monoisotopic Mass: 395.09153243
• SMILES: Fc1cc(F)c(cc1F)[C@H]1Cc2n(C[C@@H]1N)c1ccc(cc1n2)S(=O)(=O)C
• Canonical SMILES: N[C@H]1Cn2c(C[C@@H]1c1cc(F)c(cc1F)F)nc1c2ccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C18H16F3N3O2S/c1-27(25,26)9-2-3-17-16(4-9)23-18-6-11(15(22)8-24(17)18)10-5-13(20)14(21)7-12(10)19/h2-5,7,11,15H,6,8,22H2,1H3/t11-,15+/m1/s1
• InChIKey: HJJAYSSCWGUPKO-ABAIWWIYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11R,12R)-5-methanesulfonyl-11-(2,4,5-trifluorophenyl)-1,8-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8-tetraen-12-amine
• IUPAC Traditional name: (11R,12R)-5-methanesulfonyl-11-(2,4,5-trifluorophenyl)-1,8-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8-tetraen-12-amine
• Synonyms: (2R,3R)-7-(methylsulfonyl)-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine

Database IDs

• PubChem SID: 99443664; 160968277
• PubChem CID: 11710963

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.673944
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1405427
• LogD (pH = 7.4): -0.07054644
• Log P: 1.8632221
• Molar Refractivity: 94.0406 cm^3
• Polarizability: 37.243855 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.8
• LOG S: -4.01
• Solubility (Water): 3.89e-02 g/l

DETAILS

DrugBank - DB07193

Drug information: experimental